78648 - "Laboratory of Molecular Design and MaterialSimulation"

Learning outcomes

At the end of the course the student has skills on the molecular foundations of thermodynamics and on statistical mechanics laws.

Course contents

Prerequisites:Thermodynamics of Chemical Engineering, Materials Science

The course is held in the computer lab and the students will have access to a commercial software with a graphical interface that allows to set and run the LAMMPS MD Engine simulations, and to analyze and post process the results.
No specific pre-requisites are needed

Introduction to statistical mechanics. Ensembles and Averages.

Introduction to Molecular Dynamics (MD) simulation: idea, initialization, force fields.

Integrating the equations of motion: algorithms.

How to build a molecule, and a simulation box with a realistic initial configuration. How to analyze the results and plot the data.

Examples of application:
Evaluation of radial distribution function and thermodynamic properties of water
The solubility parameter and density of polymers
The calculation of diffusivity with MD and mean square displacement
The calculation of the elastic modulus of polymers and metals
Coarse graining methods for complex molecules

MonteCarlo simulation of Phase Equilibria: use of Towhee tool to predict the boiling point of a pure fluid

Elaboration of a final project.

Readings/Bibliography

Notes available on IOL

Understanding Molecular Simulation, D. Frenkel, B. Smit.

Computer Simulation of Liquids, Allen, Tildesley.

Theory of Simple liquids, Hansen, Mc Donald.

Teaching methods

Lectures and practice in the computational lab.

Assessment methods

Elaboration of a final project by the student.

Teaching tools

Computational laboratory. Video tutorials

Office hours

See the website of Maria Grazia De Angelis